2-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]-4-methylsulfanylbutanoic acid

C14H17BrN2O3S — CID 108906877

IUPAC2-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)N/C=C/c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C14H17BrN2O3S/c1-21-8-6-12(13(18)19)17-14(20)16-7-5-10-3-2-4-11(15)9-10/h2-5,7,9,12H,6,8H2,1H3,(H,18,19)(H2,16,17,20)/b7-5+
InChIKeyAQGNREPYLHCCCF-FNORWQNLSA-N
MW373.27 g/mol
LogP2.93
Rot. Bonds7

About 2-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]-4-methylsulfanylbutanoic acid

2-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 108906877) has the molecular formula C14H17BrN2O3S and a molecular weight of 373.27 g/mol. Its IUPAC name is 2-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID108906877
Molecular FormulaC14H17BrN2O3S
Molecular Weight373.27 g/mol
Exact Mass372.01
IUPAC Name2-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)N/C=C/c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C14H17BrN2O3S/c1-21-8-6-12(13(18)19)17-14(20)16-7-5-10-3-2-4-11(15)9-10/h2-5,7,9,12H,6,8H2,1H3,(H,18,19)(H2,16,17,20)/b7-5+
InChIKeyAQGNREPYLHCCCF-FNORWQNLSA-N
XLogP2.93
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.27
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(3-bromophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 29030929
(2R)-2-[(2,4-dibromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910045
2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630920
2-[(5-bromo-2-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61201521
4-methylsulfanyl-2-[[2-[[(E)-3-phenylprop-2-enyl]amino]acetyl]amino]butanoic acid
CID 67610259
(2R)-2-[(3-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoate
CID 7680245
2-[(3-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43084186
2-[(2-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61190148
2-[[(E)-3,3-dimethylbut-1-enyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108911326
2-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108914628
2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107627451
bis((2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid);sulfur dioxide
CID 135183844

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]-4-methylsulfanylbutanoic acid (CID 108906877) is 2-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)N/C=C/c1cccc(Br)c1)C(=O)O.
What is the InChIKey of 2-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is AQGNREPYLHCCCF-FNORWQNLSA-N. The full InChI is InChI=1S/C14H17BrN2O3S/c1-21-8-6-12(13(18)19)17-14(20)16-7-5-10-3-2-4-11(15)9-10/h2-5,7,9,12H,6,8H2,1H3,(H,18,19)(H2,16,17,20)/b7-5+.
What are the key properties of 2-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
2-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 373.27 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 108906877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).